ORBi: Battle Peter - Magnetic Properties of Fe2GeMo3N; an Experimental and Computational Study

Reference : Magnetic Properties of Fe2GeMo3N; an Experimental and Computational Study


	Document type :	Scientific journals : Article
	Discipline(s) :	Physical, chemical, mathematical & earth Sciences : Chemistry
	To cite this reference:	http://hdl.handle.net/2268/128421

Title :	Magnetic Properties of Fe2GeMo3N; an Experimental and Computational Study
Language :	English
Alternative title :	[en] Les propriétés magnétiques de Fe2GeMo3N: une étude expérimentale et théorique.
Author, co-author :	Battle, Peter [Oxford University > Inorganic Chemistry > > >]
	Sviridov, L.A. [Oxford University > Inorganic Chemistry > > >]
	Woolley, R. J. [Oxford University > > > >]
	Grandjean, Fernande [Université de Liège - ULg > Département de physique > Département de physique >]
	Long, Gary J [Missouri University of Science and Technology > Chemistry > > >]
	Catlow, Richard [Royal Institution London > > > >]
	Sokol, A. A. [Oxfor University > > > >]
	Walsh, A [Oxford University > > > >]
	Woodley, S. M. [Oxford University > > > >]
Publication date :	2012
Journal title :	Journal of Materials Chemistry
Publisher :	Royal Society of Chemistry
Volume :	22
Pages :	15606-15613
Peer reviewed :	Yes (verified by ORBi)
Audience :	International
ISSN :	0959-9428
e-ISSN :	1364-5501
City :	Cambridge
Country :	United Kingdom
Keywords :	[en] Magnetic properties ; Mossbauer spectroscopy
Abstract :	[en] A polycrystalline sample of Fe2GeMo3N has been synthesized by the reductive nitridation of a mixture of binary oxides in a flow of 10% dihydrogen in dinitrogen. The reaction product has been studied by magnetometry, neutron diffraction and M€ossbauer spectroscopy over the temperature range 1.8 # T/K # 700. The electronic properties have been modelled by DFT and Monte Carlo methods. Fe2GeMo3N adopts the cubic h-carbide structure with a ¼ 11.1630(1) at 300 K. The electrical conductivity was found to be 0.9 mU cm over the temperature range 80 # T/K # 300. On cooling below 455 K the compound undergoes a transition to an antiferromagnetic state. The magnetic unit cell contains an antiferromagnetic arrangement of eight ferromagnetic Fe4 tetrahedra; the ordered atomic magnetic moments, 1.90(4) mB per Fe atom at 1.8 K, align along a <111> direction. DFT predicts an ordered moment of 1.831 mB per Fe, albeit with a N eel temperature of >549 K. Monte Carlo calculations confirm that the experimentally determined magnetic structure is the lowest-energy antiferromagnetic structure. These results emphasise the potential of these computational methods in the search for new magnetic materials.
Target :	Researchers
Permalink :	http://hdl.handle.net/2268/128421

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